1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 749247
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C20H30N2O2/c1-17-6-2-3-8-19(17)10-9-18-7-4-12-21(16-18)20(23)11-14-22-13-5-15-24-22/h2-3,6,8,18H,4-5,7,9-16H2,1H3
• InChIKey: RQIFKKCIEIZMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-[3-(2-isoxazolidinyl)propanoyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7986107
• LogD (pH = 7.4): 2.7987745
• Log P: 2.7987764
• 摩尔折射率: 97.1881 cm^3
• 极化性: 37.928513 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6